diethyl 2-undecylidenepropanedioate

C18H32O4 — CID 53258425

IUPACdiethyl 2-undecylidenepropanedioate
SMILESCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h15H,4-14H2,1-3H3
InChIKeyHIJBXZSGPFEYDT-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds13

About diethyl 2-undecylidenepropanedioate

diethyl 2-undecylidenepropanedioate (PubChem CID 53258425) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is diethyl 2-undecylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-undecylidenepropanedioate
PubChem CID53258425
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namediethyl 2-undecylidenepropanedioate
SMILESCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h15H,4-14H2,1-3H3
InChIKeyHIJBXZSGPFEYDT-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-undecylidenepropanedioate?
The IUPAC name of diethyl 2-undecylidenepropanedioate (CID 53258425) is diethyl 2-undecylidenepropanedioate.
What is the SMILES notation for diethyl 2-undecylidenepropanedioate?
The canonical SMILES for diethyl 2-undecylidenepropanedioate is CCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-undecylidenepropanedioate?
The InChIKey is HIJBXZSGPFEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h15H,4-14H2,1-3H3.
What are the key properties of diethyl 2-undecylidenepropanedioate?
diethyl 2-undecylidenepropanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-undecylidenepropanedioate is sourced from PubChem (CID 53258425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).